3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

C18H17ClF2N4O4 — CID 155191964

IUPAC3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(N(C)Cc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(=O)c1=O
InChIInChI=1S/C18H17ClF2N4O4/c1-25(13-12(14(26)15(13)27)22-7-8-28-2)9-10-3-5-11(6-4-10)16-23-17(29-24-16)18(19,20)21/h3-6,22H,7-9H2,1-2H3
InChIKeyYZCPUQWYXIKEEV-UHFFFAOYSA-N
MW426.81 g/mol
LogP2.32
Rot. Bonds9

About 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155191964) has the molecular formula C18H17ClF2N4O4 and a molecular weight of 426.81 g/mol. Its IUPAC name is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID155191964
Molecular FormulaC18H17ClF2N4O4
Molecular Weight426.81 g/mol
Exact Mass426.09
IUPAC Name3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(N(C)Cc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(=O)c1=O
InChIInChI=1S/C18H17ClF2N4O4/c1-25(13-12(14(26)15(13)27)22-7-8-28-2)9-10-3-5-11(6-4-10)16-23-17(29-24-16)18(19,20)21/h3-6,22H,7-9H2,1-2H3
InChIKeyYZCPUQWYXIKEEV-UHFFFAOYSA-N
XLogP2.32
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155192282
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155708326
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
3-[(4-methoxyphenyl)methylamino]-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
CID 155708309
3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708332
3-[methyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 158569732
3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155191837
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521115
2,3-difluoro-N-(2-methoxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137362443

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (CID 155191964) is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is COCCNc1c(N(C)Cc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(=O)c1=O.
What is the InChIKey of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YZCPUQWYXIKEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O4/c1-25(13-12(14(26)15(13)27)22-7-8-28-2)9-10-3-5-11(6-4-10)16-23-17(29-24-16)18(19,20)21/h3-6,22H,7-9H2,1-2H3.
What are the key properties of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 426.81 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).